N-(cyclohex-1-en-1-ylmethyl)-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 650360
• 分子式: C14H19N3O3
• 平均质量: 277.31896
• 单一同位素质量: 277.14264148
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCC1=CCCCC1)C
• Canonical SMILES: O=c1cc(C(=O)NCC2=CCCCC2)n(c(=O)n1C)C
• InChI: InChI=1S/C14H19N3O3/c1-16-11(8-12(18)17(2)14(16)20)13(19)15-9-10-6-4-3-5-7-10/h6,8H,3-5,7,9H2,1-2H3,(H,15,19)
• InChIKey: ZOFWMSSUPBRLJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohex-1-en-1-ylmethyl)-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-(cyclohex-1-en-1-ylmethyl)-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
• 别名: N-(cyclohex-1-en-1-ylmethyl)-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Log P: 0.4230786
• 摩尔折射率: 76.3049 cm^3
• 极化性: 28.245935 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 15.104583
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.42307836
• LogD (pH = 7.4): 0.4230786

Provided by Chembridge

• Log P: 1.73
• LOG S: -2.7
• 极化表面积: 73.1 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1